3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide

• ChemBase编号: 315583
• 分子式: C35H43FN4O3
• 平均质量: 586.7393232
• 单一同位素质量: 586.33191948
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C35H43FN4O3/c1-42-33-13-12-28(23-34(33)43-2)37-35(41)14-11-27-24-40(29-21-25-7-3-4-8-26(25)22-29)16-15-31(27)38-17-19-39(20-18-38)32-10-6-5-9-30(32)36/h3-10,12-13,23,27,29,31H,11,14-22,24H2,1-2H3,(H,37,41)/t27-,31+/m0/s1
• InChIKey: TXJYPAWFUKJKNH-JTSJOTPCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(3,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.319969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9652251
• LogD (pH = 7.4): 3.0480456
• Log P: 5.377886
• 摩尔折射率: 171.0391 cm^3
• 极化性: 64.87622 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.38
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 7